MMsINC Database Search


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MMsINC code: MMs02750301

Type: Neutral
Formula: C₂₀H₁₃F₃N₄

SMILES:

FC(F)(F)c1cc(Nc2nc(nc3ncccc23)-c2ccccc2)ccc1

InChI:

InChI=1/C20H13F3N4/c21-20(22,23)14-8-4-9-15(12-14)25-19-16-10-5-11-24-18(16)26-17(27-19)13-6-2-1-3-7-13/h1-12H,(H,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6084 kcal/mol

Physical Properties
Molecular Weight: 366.346 g/mol	logS: -7.78713	SlogP: 5.7657	Reactive groups: 0

Topological Properties
Globularity: 0.0361153	Sterimol/B1: 2.51001	Sterimol/B2: 3.3574	Sterimol/B3: 3.50853
Sterimol/B4: 11.4158	Sterimol/L: 14.5199

Surface and Volume Properties
Accessible surface: 572.527	Positive charged surface: 266.301	Negative charged surface: 295.845	Volume: 318.25
Hydrophobic surface: 408.608	Hydrophilic surface: 163.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.